(5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid

C20H32O5 — CID 91061660

IUPAC(5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid
SMILESCCCCCC=CCC=CCC=CC=C[C@H](CCCC(=O)O)OOO
InChIInChI=1S/C20H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-25-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/t19-/m1/s1
InChIKeyRBMQGCZMORRVAV-LJQANCHMSA-N
MW352.47 g/mol
LogP5.62
Rot. Bonds16

About (5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid

(5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid (PubChem CID 91061660) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid.

Molecular Properties

Compound Name(5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid
PubChem CID91061660
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid
SMILESCCCCCC=CCC=CCC=CC=C[C@H](CCCC(=O)O)OOO
InChIInChI=1S/C20H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-25-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/t19-/m1/s1
InChIKeyRBMQGCZMORRVAV-LJQANCHMSA-N
XLogP5.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid
CID 54258110
(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
CID 6526320
13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 53394279
(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 57357406
(5E,8Z,11Z,13Z)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
CID 6440418
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
CID 5283165
methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 177458070
(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
CID 5283174
(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 102571770
(6E,9E,11E,14E)-icosa-6,9,11,14-tetraenoic acid
CID 100915198
(5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid
CID 138319273
(5S,6R,7Z,9E,11E,14E)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 125183443

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid?
The IUPAC name of (5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid (CID 91061660) is (5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid.
What is the SMILES notation for (5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid?
The canonical SMILES for (5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid is CCCCCC=CCC=CCC=CC=C[C@H](CCCC(=O)O)OOO.
What is the InChIKey of (5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid?
The InChIKey is RBMQGCZMORRVAV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-25-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/t19-/m1/s1.
What are the key properties of (5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid?
(5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid has a molecular weight of 352.47 g/mol, XLogP of 5.62, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid is sourced from PubChem (CID 91061660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).